logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMSTAR-ZINC00142326

 MMsINC code: MMs01073192
Type: Neutral
Formula: C14H22N2O6
SMILES:   OC(=O)CCC(=O)NC1CCCCC1NC(=O)CCC(O)=O
InChI:   InChI=1/C14H22N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h9-10H,1-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t9-,10-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-0.862851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.338 g/mol  logS: -0.41096  SlogP: 0.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590662  Sterimol/B1: 2.37478  Sterimol/B2: 2.80539  Sterimol/B3: 3.15403
  Sterimol/B4: 9.57918  Sterimol/L: 15.9084 
 
 Surface and Volume Properties
  Accessible surface: 578.556  Positive charged surface: 399.689  Negative charged surface: 178.866  Volume: 290.375
  Hydrophobic surface: 311.577  Hydrophilic surface: 266.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01073193
CHEMSTAR-ZINC00142326